[2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate

C59H99NO24P4 — CID 10725133

IUPAC[2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(OCCCNC(=O)CCc1ccc(C(=O)c2ccccc2)cc1)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C59H99NO24P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-35-50(62)79-52(80-51(63)36-31-26-24-22-20-18-16-14-12-10-8-6-4-2)45-78-88(76,77-44-32-43-60-49(61)42-39-46-37-40-48(41-38-46)53(64)47-33-28-27-29-34-47)84-56-54(65)57(81-85(67,68)69)59(83-87(73,74)75)58(55(56)66)82-86(70,71)72/h27-29,33-34,37-38,40-41,52,54-59,65-66H,3-26,30-32,35-36,39,42-45H2,1-2H3,(H,60,61)(H2,67,68,69)(H2,70,71,72)(H2,73,74,75)/t54-,55-,56?,57-,58+,59?,88?/m0/s1
InChIKeyAGAWBFRDUOSUFM-NVCRYFMYSA-N
MW1330.32 g/mol
LogP11.43
Rot. Bonds51

About [2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate

[2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate (PubChem CID 10725133) has the molecular formula C59H99NO24P4 and a molecular weight of 1330.32 g/mol. Its IUPAC name is [2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate.

Molecular Properties

Compound Name[2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate
PubChem CID10725133
Molecular FormulaC59H99NO24P4
Molecular Weight1330.32 g/mol
Exact Mass1329.55
IUPAC Name[2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(OCCCNC(=O)CCc1ccc(C(=O)c2ccccc2)cc1)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C59H99NO24P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-35-50(62)79-52(80-51(63)36-31-26-24-22-20-18-16-14-12-10-8-6-4-2)45-78-88(76,77-44-32-43-60-49(61)42-39-46-37-40-48(41-38-46)53(64)47-33-28-27-29-34-47)84-56-54(65)57(81-85(67,68)69)59(83-87(73,74)75)58(55(56)66)82-86(70,71)72/h27-29,33-34,37-38,40-41,52,54-59,65-66H,3-26,30-32,35-36,39,42-45H2,1-2H3,(H,60,61)(H2,67,68,69)(H2,70,71,72)(H2,73,74,75)/t54-,55-,56?,57-,58+,59?,88?/m0/s1
InChIKeyAGAWBFRDUOSUFM-NVCRYFMYSA-N
XLogP11.43
TPSA384.27 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds51
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001330.32
LogP ≤ 511.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 100917292
[2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate
CID 10677672
[1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate
CID 10701090
[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 46176279
[(2R)-4-(butanoylamino)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxybutan-2-yl] hexadecanoate
CID 59520905
[(2R)-2-hexanoyloxy-3-[phenylmethoxy-[(2S,3S,5R,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 44605813
[(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate
CID 44605633
[(2R)-3-[[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-5-(32P)phosphonooxy-3,4-diphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11970250
benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate
CID 102007257
[2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 10463427
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1R,2R,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 171125642
[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 178202107

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate?
The IUPAC name of [2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate (CID 10725133) is [2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate.
What is the SMILES notation for [2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate?
The canonical SMILES for [2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(COP(=O)(OCCCNC(=O)CCc1ccc(C(=O)c2ccccc2)cc1)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate?
The InChIKey is AGAWBFRDUOSUFM-NVCRYFMYSA-N. The full InChI is InChI=1S/C59H99NO24P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-35-50(62)79-52(80-51(63)36-31-26-24-22-20-18-16-14-12-10-8-6-4-2)45-78-88(76,77-44-32-43-60-49(61)42-39-46-37-40-48(41-38-46)53(64)47-33-28-27-29-34-47)84-56-54(65)57(81-85(67,68)69)59(83-87(73,74)75)58(55(56)66)82-86(70,71)72/h27-29,33-34,37-38,40-41,52,54-59,65-66H,3-26,30-32,35-36,39,42-45H2,1-2H3,(H,60,61)(H2,67,68,69)(H2,70,71,72)(H2,73,74,75)/t54-,55-,56?,57-,58+,59?,88?/m0/s1.
What are the key properties of [2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate?
[2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate has a molecular weight of 1330.32 g/mol, XLogP of 11.43, 51 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate is sourced from PubChem (CID 10725133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).